Dear Professor Case
Thank you for the answer.
I have tried this test, but it does not work and there is still the error:
----- READING GROUP 1; TITLE:
DISANG=dist_chi.RST
rfree: Error decoding variable 1 3 from:
DUMPAVE=restraint.log
If I use sander9 (in the cluster I am not able to find serial version of
sander10), the error will be:
5. REFERENCE ATOM COORDINATES
----- READING GROUP 1; TITLE:
&end
rfree: Error decoding variable 1 3 from:
Keep
this indicates that your input contains
incorrect information
field 1 was supposed to
have a (1=character, 2=integer, 3=decimal) value
2012/4/12 David A Case <case.biomaps.rutgers.edu>
> On Thu, Apr 12, 2012, Elisa Frezza wrote:
> >
> > Thank you very much. I try to run my input with sander9, but I have still
> > problems.
>
> Can you say what problems? Do you somehow not have access to sander10?
> (Your previous output was from pmemd 10). It seems likely that you have
> found
> a bug in earlier versions of pmemd. Another good test would be to put the
> group cards before the redirection cards (instead of after) and see if that
> helps.
>
> > In Amber12, is this input correct?
> >
> > restraintmask=1-48
>
> This would be something like restraintmask=':1-48',
>
> > /
> > &ewald
> > nfft1 = 90,
> > nfft2 = 90,
> > nfft3 = 90,
>
> Note that we generally don't recommend that users set these values; unless
> you
> really know what you are doing, you should allow the program to set them
> for
> you.
>
> ....dac
>
>
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> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Elisa Frezza
Ph.D. Student in Materials Science and Engineering
Dipartimento di Scienze Chimiche
Università di Padova
via Marzolo, 1
35131 Padova - Italy
Phone: +39 049 827 5149
Skype: elisa.frezza
Emai: elisa.frezza.gmail.com
elisa.frezza.studenti.unipd.it
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Received on Thu Apr 12 2012 - 09:00:04 PDT
